Cyfluthrin_beta_CONF292_gas

Title:	Cyfluthrin_beta_CONF292_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455397
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_beta_CONF292_gas
Cl	-3.792603	3.174153	-1.136615
Cl	-5.106277	5.312746	0.290967
F	4.216901	-2.481681	2.081325
O	0.163561	1.423056	-0.704959
O	-1.278697	0.050206	0.316315
O	2.453878	-3.871966	0.645837
N	2.114801	1.227015	-3.370809
C	-1.272016	2.491319	2.350554
C	-2.561858	2.405737	1.601090
C	-1.268566	2.392481	0.831710
C	-0.837924	1.317850	3.194363
C	-0.838455	3.827089	2.905539
C	-3.470406	3.569427	1.493316
C	-0.840058	1.154403	0.154157
C	-4.042787	3.966099	0.364521
C	0.764800	0.303721	-1.332271
C	1.688139	-0.440803	-0.397274
C	1.512949	0.841518	-2.471870
C	1.612677	-1.821610	-0.316484
C	2.614741	0.254580	0.368072
C	2.480736	-2.526234	0.506596
C	3.461879	-0.437608	1.216588
C	3.394338	-1.814841	1.275439
C	2.191295	-4.652725	-0.448801
C	1.334721	-5.727843	-0.272790
C	2.789828	-4.416130	-1.679705
C	1.073980	-6.572386	-1.341359
C	2.510706	-5.262021	-2.741489
C	1.653440	-6.340773	-2.579541
H	-3.062320	1.441467	1.650328
H	-0.992786	3.304666	0.315118
H	-1.214967	1.437659	4.211369
H	-1.201670	0.364918	2.817535
H	0.250693	1.261530	3.251275
H	-1.135403	4.661563	2.269732
H	-1.269678	3.992691	3.894783
H	0.246772	3.862349	3.010528
H	-3.707670	4.123015	2.394340
H	0.003573	-0.380479	-1.722163
H	0.873629	-2.360630	-0.896464
H	2.685220	1.332351	0.305099
H	4.191808	0.082638	1.821987
H	0.882684	-5.898572	0.695181
H	3.469588	-3.584033	-1.812218
H	0.406208	-7.412316	-1.203251
H	2.975272	-5.077098	-3.700838
H	1.442196	-6.997915	-3.411979

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.715570
Cl2	C15	1.717521
F3	C23	1.330691
O4	C16	1.417011
O4	C14	1.348149
O5	C14	1.199146
O6	C21	1.353183
O6	C24	1.369951
N7	C18	1.148445
C8	C9	1.494227
C8	C12	1.510055
C8	C10	1.522060
C8	C11	1.509132
C9	C13	1.480287
C9	C10	1.504900
C9	H30	1.087522
C10	C14	1.474969
C10	H31	1.083976
C11	H33	1.087378
C11	H34	1.091558
C11	H32	1.091246
C12	H35	1.090310
C12	H36	1.091779
C12	H37	1.090864
C13	C15	1.326328
C13	H38	1.083789
C16	C18	1.465482
C16	C17	1.510328
C16	H39	1.095268
C17	C19	1.385225
C17	C20	1.388490
C19	C21	1.388338
C19	H40	1.083103
C20	H41	1.081907
C20	C22	1.384466
C21	C23	1.389917
C22	H42	1.081647
C22	C23	1.380143
C24	C26	1.389008
C24	C25	1.385849
C25	H43	1.081875
C25	C27	1.386751
C26	C28	1.385939
C26	H44	1.082598
C27	C29	1.386547
C27	H45	1.081885
C28	H46	1.081836
C28	C29	1.387385
C29	H47	1.081394

Total SCF energy

	Value	Units
Total Energy	-2149.91135576	Eh
Nuclear Repulsion	2907.94838157	Eh
Electronic Energy	-5057.85973733	Eh
One Electron Energy	-8729.12649853	Eh
Two Electron Energy	3671.26676121	Eh
Potential Energy	-4293.44440291	Eh
Kinetic Energy	2143.53304715	Eh
Virial Ratio	2.00297561
Dispersion correction	-0.024812975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.97667	-13.38806	-0.41140
y	-15.11462	15.03696	-0.07766
z	11.83514	-10.63934	1.19580
μ [Debye]			3.22038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91135576	Eh
Final Single Point Energy	-2149.93616874
Nuclear Repulsion	2907.94838157	Eh
Dispersion correction	-0.024812975	Eh

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